Editor’s Choice Articles

Radiation damage still remains a major limitation and challenge in macromolecular X-ray crystallography. Some of the high-intensity radiation used for diffraction data collection experiments is absorbed by the crystals, generating free radicals. These give rise to radiation damage even at cryotemperatures (~100 K), which can lead to incorrect biological conclusions being drawn from the resulting structure, or even prevent structure solution entirely. Investigation of mitigation strategies and the effects caused by radiation damage has been extensive over the past fifteen years. Here, recent understanding of the physical and chemical phenomena of radiation damage is described, along with the global effects inflicted on the collected data and the specific effects observed in the solved structure. Furthermore, this review aims to summarise the progress made in radiation damage studies in macromolecular crystallography from the experimentalist’s point of view and to give an introduction to the current literature. Full article

Selected recent examples of coordination polymers (CPs) or metal-organic frameworks (MOFs) constructed from different multifunctional carboxylic acids with phenyl-pyridine or biphenyl cores have been discussed. Despite being still little explored in crystal engineering research, such types of semi-rigid, thermally stable, multifunctional and versatile carboxylic acid building blocks have become very promising toward the hydrothermal synthesis of metal-organic architectures possessing distinct structural features, topologies, and functional properties. Thus, the main aim of this mini-review has been to motivate further research toward the synthesis and application of coordination polymers assembled from polycarboxylic acids with phenyl-pyridine or biphenyl cores. The importance of different reaction parameters and hydrothermal conditions on the generation and structural types of CPs or MOFs has also been highlighted. The influence of the type of main di- or tricarboxylate ligand, nature of metal node, stoichiometry and molar ratio of reagents, temperature, and presence of auxiliary ligands or templates has been showcased. Selected examples of highly porous or luminescent CPs, compounds with unusual magnetic properties, and frameworks for selective sensing applications have been described. Full article

The single most important structural material, and the major Portland cement binding phase in application globally, is calcium silicate hydrate (C-S-H). The concentration has increasingly changed due to its atomic level comprehension because of the chemistry and complex structures of internal C-S-H cohesion in cement crystals at different lengths. This perspective aimed at describing on calcium-silicate-hydrates (C-S-H) structures with differing contents of Ca/Si ratio based on the report entitled “Quantum mechanical metric for internal cohesion in cement crystals” published by C. C. Dharmawardhana, A. Misra and Wai-Yim Ching. Crystal structural and bond behaviors in synthesized C-S-H were also discussed. The investigator studied large subset electronic structures and bonding of the common C-S-H minerals. From each bonding type, the results and findings show a wide variety of contributions, particularly hydrogen bonding, that allow critical analyses of spectroscopic measurement and constructions of practical C-S-H models. The investigator found that the perfect overall measurement for examining crystal cohesions of the complex substances is the total bond density (TBOD), which needs to be substituted for traditional metrics such as calcium to silicon ratios. In comparison to Tobermorite and Jennite, hardly known orthorhombic phased Suolunites were revealed to have greater cohesion and total order distribution density than those of the hydrated Portland cement backbone. The findings of the perspective showed that utilizing quantum mechanical metrics, the total bond orders and total bond order distributions are the most vital criteria for assessing the crystalline cohesions in C-S-H crystals. These metrics encompass effects of both interatomic interactions and geometric elements. Thus, the total bond order distribution and bond order offer comprehensive and in-depth measures for the overall behaviors of these diverse groups of substances. The total bond order distributions must clearly be substituted for the conventional and longstanding Ca/Si ratios applied in categorizing the cement substances. The inconspicuous Suolunite crystals were found to have the greatest total bond order distributions and the perfect bonding characteristics, compositions, and structures for cement hydrates. Full article